4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine

C22H43NO — CID 140829721

IUPAC4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCC(C)N
InChIInChI=1S/C22H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22(2)23/h7-8,10-11,22H,3-6,9,12-21,23H2,1-2H3/b8-7-,11-10-
InChIKeyGBCJBQDWVVVZLL-NQLNTKRDSA-N
MW337.59 g/mol
LogP6.55
Rot. Bonds18

About 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine

4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine (PubChem CID 140829721) has the molecular formula C22H43NO and a molecular weight of 337.59 g/mol. Its IUPAC name is 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine.

Molecular Properties

Compound Name4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine
PubChem CID140829721
Molecular FormulaC22H43NO
Molecular Weight337.59 g/mol
Exact Mass337.33
IUPAC Name4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCC(C)N
InChIInChI=1S/C22H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22(2)23/h7-8,10-11,22H,3-6,9,12-21,23H2,1-2H3/b8-7-,11-10-
InChIKeyGBCJBQDWVVVZLL-NQLNTKRDSA-N
XLogP6.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.59
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
1-undec-4-enoxyundec-4-ene
CID 91358832
(6Z,9Z)-18-(3-nonan-2-yloxypropoxy)octadeca-6,9-diene
CID 126615263
(Z)-1-butoxyheptadec-8-ene
CID 87205101
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
CID 138620632
1-(dimethylamino)-4-octadeca-9,12-dienoxybutan-2-ol
CID 76763333
(Z)-1-ethoxynonadec-9-ene
CID 87517612
(Z)-dodec-6-en-2-amine
CID 55253643
(Z)-1-ethoxypentadec-7-ene
CID 87516958
15-ethoxypentadec-7-ene
CID 91170991
1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine
CID 154403709
(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
CID 123987134

Frequently Asked Questions

What is the IUPAC name of 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine?
The IUPAC name of 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine (CID 140829721) is 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine.
What is the SMILES notation for 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine?
The canonical SMILES for 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCCC(C)N.
What is the InChIKey of 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine?
The InChIKey is GBCJBQDWVVVZLL-NQLNTKRDSA-N. The full InChI is InChI=1S/C22H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22(2)23/h7-8,10-11,22H,3-6,9,12-21,23H2,1-2H3/b8-7-,11-10-.
What are the key properties of 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine?
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine has a molecular weight of 337.59 g/mol, XLogP of 6.55, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine is sourced from PubChem (CID 140829721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).